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- W2004392854 abstract "The results of DFT calculations for the complex cation [Fe(DAPP)(abpt)]2+ in the spin transition compound [Fe(DAPP)(abpt)](ClO4)2 are presented. The experimental X-ray data at room temperature, in the high-spin (HS) state, display the disorder over two configurations in the DAPP ligand. The single point DFT calculations result in quite close HS–LS energy gaps in two conformations. The calculations with geometry optimization suggest that the presence of two conformations is not an intrinsic property of the complex cation and show that it may be a favorable factor for the spin transition." @default.
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- W2004392854 date "2004-10-01" @default.
- W2004392854 modified "2023-10-09" @default.
- W2004392854 title "Quantum-chemical studies of the spin transition complex [Fe(DAPP)(abpt)](ClO4)2" @default.
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- W2004392854 doi "https://doi.org/10.1016/j.cplett.2004.08.143" @default.
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